MELAGATRAN

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NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H31N5O4
Molecular Weight	429.5126
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of MELAGATRAN

Structure Search

SMILES

NC(=N)C1=CC=C(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C3CCCCC3)C=C1

InChI

InChIKey=DKWNMCUOEDMMIN-PKOBYXMFSA-N

InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C22H31N5O4
Molecular Weight	429.5126
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:30:52 UTC 2023` Edited by `admin` on `Fri Dec 15 16:30:52 UTC 2023`
Record UNII	2A9QP32MD4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

MELAGATRAN

Official Name

English

melagatran [INN]

Common Name

English

Glycine, N-[(1R)-2-[(2S)-2-[[[[4-(aminoiminomethyl)phenyl]methyl]amino]carbonyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]-

Systematic Name

English

Melagatran [WHO-DD]

Common Name

English

MELAGATRAN [MART.]

Common Name

English

MELAGATRAN [MI]

Common Name

English

N-[(1R)-2-[(2S)-2-[[[[4-(Aminoiminomethyl)phenyl]methyl]amino]carbonyl]-1-azetidinyl]-1-cyclohexyl-2-oxoethyl]glycine

Systematic Name

English

Classification Tree Code System Code

WHO-ATC

B01AE04

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

WHO-VATC

QB01AE04

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

NCI_THESAURUS

C263

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

Code System Code Type Description

DRUG BANK

DB13616

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

MERCK INDEX

m7149

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

Merck Index

CHEBI

43966

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

CAS

159776-70-2

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

NCI_THESAURUS

C66077

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

EPA CompTox

DTXSID30166724

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

SMS_ID

100000081464

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

ChEMBL

CHEMBL266349

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

INN

7414

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

MESH

C109573

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

EVMPD

SUB08718MIG

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

FDA UNII

2A9QP32MD4

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

PUBCHEM

183797

Created by admin on Fri Dec 15 16:30:52 UTC 2023 , Edited by admin on Fri Dec 15 16:30:52 UTC 2023

PRIMARY

Related Record Type Details


					6D53G0FD0Z

PLASMA PROTEIN FRACTION (HUMAN)

BINDER->LIGAND

Comments:

Of the human subjects, one male and one female had essentially no plasma protein binding of melagatran, whereas the other two had values of 13.3 and 15.3%.

Interaction Type:

BINDING

Amount:


					6K15ABL77G

TARGET -> INHIBITOR

Qualification:

Ki

Amount:


					T47TL1GDX9

MELAGATRAN MONOHYDRATE

SALT/SOLVATE -> PARENT

Amount:


					T47TL1GDX9

MELAGATRAN MONOHYDRATE

SOLVATE->ANHYDROUS

Amount:

Related Record Type Details


					49HFB70472

PRODRUG -> METABOLITE ACTIVE

Amount:

Related Record Type Details


					2A9QP32MD4

ACTIVE MOIETY

Amount:

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
ORAL BIOAVAILABILITY	PHARMACOKINETIC